2-(3-methylimidazol-3-ium-1-yl)-1-(3-nitrophenyl)ethanone bromide

C12H12BrN3O3 — CID 44723838

IUPAC2-(3-methylimidazol-3-ium-1-yl)-1-(3-nitrophenyl)ethanone bromide
SMILESC[n+]1ccn(CC(=O)c2cccc([N+](=O)[O-])c2)c1.[Br-]
InChIInChI=1S/C12H12N3O3.BrH/c1-13-5-6-14(9-13)8-12(16)10-3-2-4-11(7-10)15(17)18;/h2-7,9H,8H2,1H3;1H/q+1;/p-1
InChIKeyGMOCJOXTQQRZBB-UHFFFAOYSA-M
MW326.15 g/mol
LogP-1.89
Rot. Bonds4

About 2-(3-methylimidazol-3-ium-1-yl)-1-(3-nitrophenyl)ethanone bromide

2-(3-methylimidazol-3-ium-1-yl)-1-(3-nitrophenyl)ethanone bromide (PubChem CID 44723838) has the molecular formula C12H12BrN3O3 and a molecular weight of 326.15 g/mol. Its IUPAC name is 2-(3-methylimidazol-3-ium-1-yl)-1-(3-nitrophenyl)ethanone bromide.

Molecular Properties

Compound Name2-(3-methylimidazol-3-ium-1-yl)-1-(3-nitrophenyl)ethanone bromide
PubChem CID44723838
Molecular FormulaC12H12BrN3O3
Molecular Weight326.15 g/mol
Exact Mass325.01
IUPAC Name2-(3-methylimidazol-3-ium-1-yl)-1-(3-nitrophenyl)ethanone bromide
SMILESC[n+]1ccn(CC(=O)c2cccc([N+](=O)[O-])c2)c1.[Br-]
InChIInChI=1S/C12H12N3O3.BrH/c1-13-5-6-14(9-13)8-12(16)10-3-2-4-11(7-10)15(17)18;/h2-7,9H,8H2,1H3;1H/q+1;/p-1
InChIKeyGMOCJOXTQQRZBB-UHFFFAOYSA-M
XLogP-1.89
TPSA69.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 5-1.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-(3-methylimidazol-3-ium-1-yl)-1-(3-nitrophenyl)ethanone bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-4-one
CID 62879502
dihydrogen phosphate;2-(3-methylimidazol-3-ium-1-yl)-1-(3-methylphenyl)ethanone
CID 173413091
1-(3-nitrophenyl)-2-pyrrolidin-1-ylethanone
CID 43219354
1-(3-nitrophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 62023816
1-[2-(3-nitrophenyl)-2-oxoethyl]-3-propylimidazol-2-one
CID 80579322
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
1-[2-(3-nitrophenyl)-2-oxoethyl]-3-propan-2-ylimidazol-2-one
CID 80580193
2-(dimethylamino)-1-(3-nitrophenyl)ethanone
CID 43219662
1-(3-nitrophenyl)-2-pyridin-1-ium-1-ylethanone iodide
CID 2768642
azane;2-bromo-1-(3-nitrophenyl)ethanone
CID 162313108
sodium;hydride;2-hydroxy-1-(3-nitrophenyl)ethanone
CID 174839141
1-(3-nitrophenyl)hexan-1-one
CID 12026868

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)-1-(3-nitrophenyl)ethanone bromide?
The IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)-1-(3-nitrophenyl)ethanone bromide (CID 44723838) is 2-(3-methylimidazol-3-ium-1-yl)-1-(3-nitrophenyl)ethanone bromide.
What is the SMILES notation for 2-(3-methylimidazol-3-ium-1-yl)-1-(3-nitrophenyl)ethanone bromide?
The canonical SMILES for 2-(3-methylimidazol-3-ium-1-yl)-1-(3-nitrophenyl)ethanone bromide is C[n+]1ccn(CC(=O)c2cccc([N+](=O)[O-])c2)c1.[Br-].
What is the InChIKey of 2-(3-methylimidazol-3-ium-1-yl)-1-(3-nitrophenyl)ethanone bromide?
The InChIKey is GMOCJOXTQQRZBB-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H12N3O3.BrH/c1-13-5-6-14(9-13)8-12(16)10-3-2-4-11(7-10)15(17)18;/h2-7,9H,8H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-(3-methylimidazol-3-ium-1-yl)-1-(3-nitrophenyl)ethanone bromide?
2-(3-methylimidazol-3-ium-1-yl)-1-(3-nitrophenyl)ethanone bromide has a molecular weight of 326.15 g/mol, XLogP of -1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylimidazol-3-ium-1-yl)-1-(3-nitrophenyl)ethanone bromide is sourced from PubChem (CID 44723838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).